data_19663 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Somatostatin-14 solution structure in 5% D-mannitol ; _BMRB_accession_number 19663 _BMRB_flat_file_name bmr19663.str _Entry_type original _Submission_date 2013-12-08 _Accession_date 2013-12-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anoop A. . . 2 Ranganathan Srivastav . . 3 Pratihar Supriya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-25 update BMRB 'update entry citation' 2014-05-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Elucidating the Role of Disulfide Bond on Amyloid Formation and Fibril Reversibility of Somatostatin-14: RELEVANCE TO ITS STORAGE AND SECRETION.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24782311 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anoop Arunagiri . . 2 Ranganathan Srivastav . . 3 Dhaked 'Bhagwan Das' . . 4 Jha 'Narendra Nath' . . 5 Pratihar Supriya . . 6 Ghosh Saikat . . 7 Sahay Shruti . . 8 Kumar Santosh . . 9 Das Subhadeep . . 10 Kombrabail Mamata . . 11 Agarwal Kumud . . 12 Jacob Reeba S. . 13 Singru Praful . . 14 Bhaumik Prasenjit . . 15 Padinhateeri Ranjith . . 16 Kumar Ashutosh . . 17 Maji Samir K. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16884 _Page_last 16903 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Somatostatin-14 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Somatostatin-14 $Somatostatin-14 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Somatostatin-14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Somatostatin-14 _Molecular_mass 1641.918 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence AGCKNFFWKTFTSC loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLY 3 CYS 4 LYS 5 ASN 6 PHE 7 PHE 8 TRP 9 LYS 10 THR 11 PHE 12 THR 13 SER 14 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Somatostatin-14 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Somatostatin-14 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'somatostatin-14 peptide dissolved in water containing 5% D-mannitol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $Somatostatin-14 5 'w/v %' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 . pH pressure 1 1 atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Somatostatin-14 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA H H 8.047 0.000 . 2 1 1 ALA HA H 3.844 0.000 . 3 1 1 ALA HB H 1.359 0.000 . 4 2 2 GLY H H 8.057 0.000 . 5 2 2 GLY HA2 H 4.098 0.000 . 6 2 2 GLY HA3 H 4.098 0.000 . 7 3 3 CYS H H 8.147 0.004 . 8 3 3 CYS HA H 4.715 0.011 . 9 3 3 CYS HB2 H 3.423 0.000 . 10 3 3 CYS HB3 H 2.954 0.000 . 11 4 4 LYS H H 8.319 0.000 . 12 4 4 LYS HA H 4.428 0.004 . 13 4 4 LYS HB2 H 1.875 0.010 . 14 4 4 LYS HG2 H 1.382 0.000 . 15 4 4 LYS HG3 H 1.564 0.002 . 16 4 4 LYS HE2 H 2.614 0.000 . 17 4 4 LYS HE3 H 3.200 0.000 . 18 4 4 LYS HZ H 7.635 0.000 . 19 5 5 ASN H H 8.203 0.005 . 20 5 5 ASN HA H 4.803 0.003 . 21 5 5 ASN HB2 H 2.902 0.008 . 22 5 5 ASN HB3 H 2.432 0.000 . 23 6 6 PHE H H 8.461 0.000 . 24 6 6 PHE HA H 4.708 0.001 . 25 6 6 PHE HB2 H 2.918 0.000 . 26 6 6 PHE HB3 H 2.671 0.000 . 27 7 7 PHE H H 8.458 0.000 . 28 7 7 PHE HA H 4.817 0.000 . 29 7 7 PHE HB2 H 2.900 0.000 . 30 7 7 PHE HB3 H 2.671 0.000 . 31 8 8 TRP H H 8.053 0.000 . 32 8 8 TRP HA H 4.551 0.001 . 33 8 8 TRP HB2 H 2.923 0.012 . 34 8 8 TRP HB3 H 3.017 0.002 . 35 8 8 TRP HD1 H 7.365 0.008 . 36 8 8 TRP HE1 H 10.197 0.000 . 37 8 8 TRP HE3 H 7.237 0.006 . 38 8 8 TRP HZ2 H 7.495 0.004 . 39 8 8 TRP HZ3 H 7.548 0.001 . 40 8 8 TRP HH2 H 6.953 0.001 . 41 9 9 LYS H H 7.754 0.000 . 42 9 9 LYS HA H 4.394 0.000 . 43 9 9 LYS HB2 H 1.766 0.010 . 44 9 9 LYS HG2 H 1.471 0.000 . 45 9 9 LYS HG3 H 1.335 0.005 . 46 9 9 LYS HE2 H 2.751 0.000 . 47 9 9 LYS HE3 H 2.751 0.000 . 48 10 10 THR H H 7.853 0.004 . 49 10 10 THR HA H 4.421 0.000 . 50 10 10 THR HB H 4.300 0.000 . 51 10 10 THR HG2 H 1.247 0.003 . 52 11 11 PHE H H 8.048 0.000 . 53 11 11 PHE HA H 4.552 0.004 . 54 11 11 PHE HB2 H 3.145 0.003 . 55 11 11 PHE HB3 H 2.829 0.000 . 56 12 12 THR H H 8.047 0.004 . 57 12 12 THR HA H 4.610 0.000 . 58 12 12 THR HB H 4.390 0.000 . 59 12 12 THR HG2 H 1.347 0.001 . 60 13 13 SER H H 7.633 0.004 . 61 13 13 SER HA H 4.726 0.004 . 62 13 13 SER HB2 H 3.423 0.001 . 63 14 14 CYS H H 8.112 0.015 . 64 14 14 CYS HA H 4.812 0.003 . 65 14 14 CYS HB2 H 3.362 0.000 . 66 14 14 CYS HB3 H 3.245 0.003 . stop_ save_